1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 467760
• 分子式: C28H31NO4S
• 平均质量: 477.61504
• 单一同位素质量: 477.19737948
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CC2CCCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)CC1CCCC1
• InChI: InChI=1S/C28H31NO4S/c30-27(13-19-5-1-2-6-19)29-10-12-32-28-21(16-29)14-20(15-25(28)33-22-9-11-31-17-22)24-18-34-26-8-4-3-7-23(24)26/h3-4,7-8,14-15,18-19,22H,1-2,5-6,9-13,16-17H2
• InChIKey: JWHVXVUOKYTZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-cyclopentylethanone
• 别名: 7-(1-benzothien-3-yl)-4-(cyclopentylacetyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.936681
• LogD (pH = 7.4): 4.936681
• Log P: 4.936681
• 摩尔折射率: 133.092 cm^3
• 极化性: 54.294937 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.43
• LOG S: -6.28
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5